ChemSpider 2D Image | N-(2-{[6-(3-Methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-2-phenylacetamide | C18H20N6O

N-(2-{[6-(3-Methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-2-phenylacetamide

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID17587745

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzeneacetamide, N-[2-[[6-(3-methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino]ethyl]- [ACD/Index Name]
N-(2-{[6-(3-Methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
N-(2-{[6-(3-Methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-2-phenylacetamide [ACD/IUPAC Name]
N-(2-{[6-(3-Méthyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}éthyl)-2-phénylacétamide [French] [ACD/IUPAC Name]
957499-59-1 [RN]
AGN-PC-013ZLP
AQ-432/43400062
MCULE-3830903929
MolPort-002-848-374
N-(2-((6-(3-methyl-1H-pyrazol-1-yl)pyridazin-3-yl)amino)ethyl)-2-phenylacetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 673.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.0±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.80
ACD/KOC (pH 5.5): 164.49
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.90
ACD/KOC (pH 7.4): 166.47
Polar Surface Area: 85 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 267.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  412
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64218 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.488E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -20.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8012
   Biowin2 (Non-Linear Model)     :   0.8775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1389  (months      )
   Biowin4 (Primary Survey Model) :   3.3273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1612
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0919
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.71E-008 Pa (2.03E-010 mm Hg)
  Log Koa (Koawin est  ): 21.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  8.09E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1520 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2216
      Log Koc:  3.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.435 (BCF = 2.724)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+018  hours   (2.043E+017 days)
    Half-Life from Model Lake : 5.349E+019  hours   (2.229E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51e-011       2.07         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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